ChemSpider 2D Image | N-(4-Chloro-2-{[(2-hydrazino-2-oxoethyl)amino](phenyl)methyl}phenyl)-4-methoxybenzamide | C23H23ClN4O3

N-(4-Chloro-2-{[(2-hydrazino-2-oxoethyl)amino](phenyl)methyl}phenyl)-4-methoxybenzamide

  • Molecular FormulaC23H23ClN4O3
  • Average mass438.907 Da
  • Monoisotopic mass438.145874 Da
  • ChemSpider ID2390154

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N-(4-Chlor-2-{[(2-hydrazino-2-oxoethyl)amino](phenyl)methyl}phenyl)-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-{[(2-hydrazino-2-oxoethyl)amino](phenyl)methyl}phenyl)-4-methoxybenzamide [ACD/IUPAC Name]
N-(4-Chloro-2-{[(2-hydrazino-2-oxoéthyl)amino](phényl)méthyl}phényl)-4-méthoxybenzamide [French] [ACD/IUPAC Name]
N-(4-Chloro-2-{[(2-hydrazino-2-oxoethyl)amino](phenyl)methyl}phenyl)-4-methoxybenzamide (non-preferred name)
381207-59-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(4-chloro-2-{[(2-hydrazinyl-2-oxoethyl)amino](phenyl)methyl}phenyl)-4-methoxybenzamide (non-preferred name)
N-[4-CHLORO-2-({[(HYDRAZINECARBONYL)METHYL]AMINO}(PHENYL)METHYL)PHENYL]-4-METHOXYBENZAMIDE
N-[4-chloro-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02073686 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 590.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.9±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 121.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 30.44
    ACD/KOC (pH 5.5): 373.74
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 38.96
    ACD/KOC (pH 7.4): 478.34
    Polar Surface Area: 105 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 335.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-016  (Modified Grain method)
    Subcooled liquid VP: 5.21E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.26
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2627.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.454E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -18.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9801
   Biowin2 (Non-Linear Model)     :   0.9314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9567  (months      )
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4666
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7262
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.95E-011 Pa (5.21E-013 mm Hg)
  Log Koa (Koawin est  ): 20.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E+004 
       Octanol/air (Koa) model:  3.34E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4776 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.425E+004
      Log Koc:  4.926 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.902 (BCF = 7.981)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.679E+016  hours   (2.366E+015 days)
    Half-Life from Model Lake : 6.195E+017  hours   (2.581E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.68e-007       2.1          1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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